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CHEMDIV-ZINC02456258

MMsINC code: MMs00876138

Type: Ionized
Formula: C₂₁H₁₉N₂O₅-

SMILES:

O1c2c(OCC1CNC(=O)Cc1c3c(n(C)c1C(=O)[O-])cccc3)cccc2

InChI:

InChI=1/C21H20N2O5/c1-23-16-7-3-2-6-14(16)15(20(23)21(25)26)10-19(24)22-11-13-12-27-17-8-4-5-9-18(17)28-13/h2-9,13H,10-12H2,1H3,(H,22,24)(H,25,26)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9847 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 379.392 g/mol	logS: -4.2031	SlogP: 1.39967	Reactive groups: 0

Topological Properties
Globularity: 0.0692966	Sterimol/B1: 2.22346	Sterimol/B2: 3.22513	Sterimol/B3: 4.76833
Sterimol/B4: 7.53697	Sterimol/L: 18.5292

Surface and Volume Properties
Accessible surface: 628.588	Positive charged surface: 386.842	Negative charged surface: 236.764	Volume: 347.25
Hydrophobic surface: 522.009	Hydrophilic surface: 106.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00876137
CHEMDIV-ZINC02456258